Structure of PDB 8hlq Chain B Binding Site BS01

Receptor Information
>8hlq Chain B (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAG
YQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELS
EKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYE
FKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWH
GSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASR
LKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHF
VTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFN
FLQ
Ligand information
Ligand ID3JD
InChIInChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
InChIKeyPCHKPVIQAHNQLW-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4
ACDLabs 12.01O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
FormulaC19 H20 N4 O
Name2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
Niraparib
ChEMBLCHEMBL1094636
DrugBankDB11793
ZINCZINC000043206370
PDB chain8hlq Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hlq Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Niraparib (MK-4827)
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S328 I331 E335 H428 G429 G454 Y455 Y462 F463 A464 S470 Y473 E558
Binding residue
(residue number reindexed from 1)		S100 I103 E107 H200 G201 G226 Y227 Y234 F235 A236 S242 Y245 E330
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:8hlq, PDBe:8hlq, PDBj:8hlq
PDBsum8hlq
PubMed
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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